N-[4-(3-bromophenoxy)but-2-ynyl]-1H-indole-3-carboxamide

C19H15BrN2O2 — CID 90576568

IUPACN-[4-(3-bromophenoxy)but-2-ynyl]-1H-indole-3-carboxamide
SMILESO=C(NCC#CCOc1cccc(Br)c1)c1c[nH]c2ccccc12
InChIInChI=1S/C19H15BrN2O2/c20-14-6-5-7-15(12-14)24-11-4-3-10-21-19(23)17-13-22-18-9-2-1-8-16(17)18/h1-2,5-9,12-13,22H,10-11H2,(H,21,23)
InChIKeyYQLKOTKKAFRRSM-UHFFFAOYSA-N
MW383.25 g/mol
LogP3.74
Rot. Bonds4

About N-[4-(3-bromophenoxy)but-2-ynyl]-1H-indole-3-carboxamide

N-[4-(3-bromophenoxy)but-2-ynyl]-1H-indole-3-carboxamide (PubChem CID 90576568) has the molecular formula C19H15BrN2O2 and a molecular weight of 383.25 g/mol. Its IUPAC name is N-[4-(3-bromophenoxy)but-2-ynyl]-1H-indole-3-carboxamide.

Molecular Properties

Compound NameN-[4-(3-bromophenoxy)but-2-ynyl]-1H-indole-3-carboxamide
PubChem CID90576568
Molecular FormulaC19H15BrN2O2
Molecular Weight383.25 g/mol
Exact Mass382.03
IUPAC NameN-[4-(3-bromophenoxy)but-2-ynyl]-1H-indole-3-carboxamide
SMILESO=C(NCC#CCOc1cccc(Br)c1)c1c[nH]c2ccccc12
InChIInChI=1S/C19H15BrN2O2/c20-14-6-5-7-15(12-14)24-11-4-3-10-21-19(23)17-13-22-18-9-2-1-8-16(17)18/h1-2,5-9,12-13,22H,10-11H2,(H,21,23)
InChIKeyYQLKOTKKAFRRSM-UHFFFAOYSA-N
XLogP3.74
TPSA54.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.25
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]-1H-indole-3-carboxamide
CID 90575932
N-[4-(3-bromophenoxy)but-2-ynyl]naphthalene-1-carboxamide
CID 90576497
N-[4-(3-bromophenoxy)but-2-ynyl]-2,5-dichlorobenzamide
CID 90576482
N-[4-(3-bromophenoxy)but-2-ynyl]-2,4-difluorobenzamide
CID 90576565
2-(3-bromophenoxy)ethyl 1H-indole-3-carboxylate
CID 7492982
N-[4-(3-bromophenoxy)but-2-ynyl]naphthalene-2-carboxamide
CID 90576498
N-[4-(3-bromophenoxy)but-2-ynyl]-3H-benzimidazole-5-carboxamide
CID 90576394
[2-(1H-indol-3-yl)-2-oxoethyl] 2-(3-bromophenoxy)acetate
CID 7694694
N-[4-(3-bromophenoxy)but-2-ynyl]furan-2-carboxamide
CID 90576539
N-(2-phenoxyethyl)-1H-indole-3-carboxamide
CID 17447492
N-[4-(3-bromophenoxy)but-2-ynyl]furan-3-carboxamide
CID 90576631
N-[4-(3-bromophenoxy)but-2-ynyl]-3,4-difluorobenzamide
CID 90576480

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-bromophenoxy)but-2-ynyl]-1H-indole-3-carboxamide?
The IUPAC name of N-[4-(3-bromophenoxy)but-2-ynyl]-1H-indole-3-carboxamide (CID 90576568) is N-[4-(3-bromophenoxy)but-2-ynyl]-1H-indole-3-carboxamide.
What is the SMILES notation for N-[4-(3-bromophenoxy)but-2-ynyl]-1H-indole-3-carboxamide?
The canonical SMILES for N-[4-(3-bromophenoxy)but-2-ynyl]-1H-indole-3-carboxamide is O=C(NCC#CCOc1cccc(Br)c1)c1c[nH]c2ccccc12.
What is the InChIKey of N-[4-(3-bromophenoxy)but-2-ynyl]-1H-indole-3-carboxamide?
The InChIKey is YQLKOTKKAFRRSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrN2O2/c20-14-6-5-7-15(12-14)24-11-4-3-10-21-19(23)17-13-22-18-9-2-1-8-16(17)18/h1-2,5-9,12-13,22H,10-11H2,(H,21,23).
What are the key properties of N-[4-(3-bromophenoxy)but-2-ynyl]-1H-indole-3-carboxamide?
N-[4-(3-bromophenoxy)but-2-ynyl]-1H-indole-3-carboxamide has a molecular weight of 383.25 g/mol, XLogP of 3.74, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-bromophenoxy)but-2-ynyl]-1H-indole-3-carboxamide is sourced from PubChem (CID 90576568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).